4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one

C11H12N6O2S — CID 62898172

IUPAC4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2sccc2-n2cnnn2)CCCN1
InChIInChI=1S/C11H12N6O2S/c18-9-6-16(4-1-3-12-9)11(19)10-8(2-5-20-10)17-7-13-14-15-17/h2,5,7H,1,3-4,6H2,(H,12,18)
InChIKeyFBPXGNLITNZSGR-UHFFFAOYSA-N
MW292.32 g/mol
LogP-0.31
Rot. Bonds2

About 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one

4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one (PubChem CID 62898172) has the molecular formula C11H12N6O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
PubChem CID62898172
Molecular FormulaC11H12N6O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2sccc2-n2cnnn2)CCCN1
InChIInChI=1S/C11H12N6O2S/c18-9-6-16(4-1-3-12-9)11(19)10-8(2-5-20-10)17-7-13-14-15-17/h2,5,7H,1,3-4,6H2,(H,12,18)
InChIKeyFBPXGNLITNZSGR-UHFFFAOYSA-N
XLogP-0.31
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperazine-2,6-dione
CID 66085870
pyrrolidin-1-yl-[3-(tetrazol-1-yl)thiophen-2-yl]methanone
CID 47187933
1-[1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidin-4-yl]imidazolidin-2-one
CID 56816838
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[3-(tetrazol-1-yl)thiophen-2-yl]methanone
CID 79403974
(3-methylpiperazin-1-yl)-[3-(tetrazol-1-yl)thiophen-2-yl]methanone;hydrochloride
CID 119580143
(3-hydroxy-3-methylpyrrolidin-1-yl)-[3-(tetrazol-1-yl)thiophen-2-yl]methanone
CID 103730581
4-[4-(tetrazol-1-yl)benzoyl]piperazin-2-one
CID 47111544
ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate
CID 94117127
N-(6-oxopiperidin-3-yl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 62491426
4-(3-aminothiophene-2-carbonyl)piperazin-2-one
CID 61090174
N,N-dimethyl-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 47323771
N-(2-piperazin-1-ylethyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide;hydrochloride
CID 119448553

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one (CID 62898172) is 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2sccc2-n2cnnn2)CCCN1.
What is the InChIKey of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
The InChIKey is FBPXGNLITNZSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S/c18-9-6-16(4-1-3-12-9)11(19)10-8(2-5-20-10)17-7-13-14-15-17/h2,5,7H,1,3-4,6H2,(H,12,18).
What are the key properties of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one has a molecular weight of 292.32 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).